On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations

Abstract

According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical errors, particularly for systems driven strongly away from equilibrium. Recently, several approaches have been suggested to reduce these errors. In this paper we study the efficiency of these methods using two models for which analytical solutions exist.

References in corpus (3)

• Rare events and the convergence of exponentially averaged work values
• On practical applicability of the Jarzynski relation in statistical mechanics: a pedagogical example
• A proof of Jarzynski's non-equilibrium work theorem for dynamical systems that conserve the canonical distribution

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• Estimation of the equilibrium free energy for glasses using the Jarzynski equality
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